METHODS FOR COMPUTER GENERATION OF UNIQUE CONFIGURATIONAL DESCRIPTORS FOR STEREOISOMERIC SQUARE-PLANAR AND OCTAHEDRAL COMPLEXES

Methods are described which would permit computer generation of unique configurational descriptors from nonunique unambiguous information supplied at input for (1) the three stereoisomeric configurations of square-planar complexes of the type Mabcd and (2) the 30 stereoisomeric configurations of octahedral complexes of the type Mabcdef. The input procedures and the general techniques are similar to those described previously for the treatment of asymmetric tetrahedral atoms and for stereoisomerism about a double bond. Inclusion of such stereochemical detail in computer structural records of inorganic compounds would increase the specificity and flexibility with which such information could be searched. © 1969, American Chemical Society. All rights reserved.